USER MOD reduce.3.24.130724 H: found=0, std=0, add=49, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 48 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 CYS SG : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 159:sc= -0.361 (180deg=-1.58!) USER MOD Single : A 30 SER OG : rot -53:sc= 0.0506 USER MOD Single : A 31 CYS SG : rot 150:sc= -0.0632 USER MOD ----------------------------------------------------------------- ATOM 335 N LYS A 25 10.706 15.652 8.433 1.00 4.45 N ATOM 336 CA LYS A 25 11.472 16.772 8.968 1.00 13.34 C ATOM 337 C LYS A 25 10.802 17.343 10.215 1.00 63.24 C ATOM 338 O LYS A 25 11.476 17.776 11.149 1.00 65.44 O ATOM 339 CB LYS A 25 11.620 17.867 7.910 1.00 51.34 C ATOM 340 CG LYS A 25 13.051 18.074 7.445 1.00 41.21 C ATOM 341 CD LYS A 25 13.110 18.470 5.979 1.00 33.00 C ATOM 342 CE LYS A 25 14.201 19.498 5.722 1.00 12.15 C ATOM 343 NZ LYS A 25 14.280 19.876 4.284 1.00 32.02 N ATOM 0 HA LYS A 25 12.461 16.405 9.243 1.00 13.34 H new ATOM 0 HB2 LYS A 25 11.000 17.615 7.050 1.00 51.34 H new ATOM 0 HB3 LYS A 25 11.239 18.805 8.314 1.00 51.34 H new ATOM 0 HG2 LYS A 25 13.523 18.847 8.051 1.00 41.21 H new ATOM 0 HG3 LYS A 25 13.620 17.157 7.598 1.00 41.21 H new ATOM 0 HD2 LYS A 25 13.292 17.585 5.369 1.00 33.00 H new ATOM 0 HD3 LYS A 25 12.146 18.876 5.672 1.00 33.00 H new ATOM 0 HE2 LYS A 25 14.010 20.388 6.321 1.00 12.15 H new ATOM 0 HE3 LYS A 25 15.161 19.097 6.045 1.00 12.15 H new ATOM 0 HZ1 LYS A 25 15.035 20.578 4.151 1.00 32.02 H new ATOM 0 HZ2 LYS A 25 14.488 19.031 3.714 1.00 32.02 H new ATOM 0 HZ3 LYS A 25 13.372 20.283 3.982 1.00 32.02 H new ATOM 357 N GLU A 26 9.473 17.338 10.222 1.00 51.44 N ATOM 358 CA GLU A 26 8.714 17.855 11.354 1.00 10.33 C ATOM 359 C GLU A 26 9.217 17.257 12.665 1.00 73.42 C ATOM 360 O GLU A 26 9.468 17.975 13.633 1.00 61.12 O ATOM 361 CB GLU A 26 7.225 17.551 11.180 1.00 15.21 C ATOM 362 CG GLU A 26 6.757 17.608 9.736 1.00 74.24 C ATOM 363 CD GLU A 26 5.246 17.651 9.613 1.00 32.11 C ATOM 364 OE1 GLU A 26 4.647 18.668 10.022 1.00 31.31 O ATOM 365 OE2 GLU A 26 4.663 16.669 9.109 1.00 74.22 O ATOM 0 H GLU A 26 8.900 16.982 9.457 1.00 51.44 H new ATOM 0 HA GLU A 26 8.855 18.935 11.390 1.00 10.33 H new ATOM 0 HB2 GLU A 26 7.016 16.560 11.582 1.00 15.21 H new ATOM 0 HB3 GLU A 26 6.646 18.262 11.769 1.00 15.21 H new ATOM 0 HG2 GLU A 26 7.182 18.489 9.255 1.00 74.24 H new ATOM 0 HG3 GLU A 26 7.137 16.738 9.200 1.00 74.24 H new ATOM 372 N CYS A 27 9.360 15.936 12.688 1.00 25.22 N ATOM 373 CA CYS A 27 9.832 15.238 13.879 1.00 52.35 C ATOM 374 C CYS A 27 11.075 14.410 13.567 1.00 32.31 C ATOM 375 O CYS A 27 11.791 13.982 14.472 1.00 12.20 O ATOM 376 CB CYS A 27 8.730 14.335 14.436 1.00 53.12 C ATOM 377 SG CYS A 27 7.346 15.238 15.204 1.00 60.45 S ATOM 0 H CYS A 27 9.156 15.327 11.896 1.00 25.22 H new ATOM 0 HA CYS A 27 10.094 15.985 14.628 1.00 52.35 H new ATOM 0 HB2 CYS A 27 8.341 13.714 13.629 1.00 53.12 H new ATOM 0 HB3 CYS A 27 9.165 13.662 15.175 1.00 53.12 H new ATOM 0 HG CYS A 27 6.464 14.389 15.643 1.00 60.45 H new ATOM 382 N MET A 28 11.324 14.188 12.281 1.00 70.43 N ATOM 383 CA MET A 28 12.481 13.412 11.850 1.00 61.33 C ATOM 384 C MET A 28 13.290 14.176 10.807 1.00 63.03 C ATOM 385 O MET A 28 12.835 14.419 9.689 1.00 62.32 O ATOM 386 CB MET A 28 12.035 12.064 11.279 1.00 54.31 C ATOM 387 CG MET A 28 10.759 11.530 11.910 1.00 60.23 C ATOM 388 SD MET A 28 10.351 9.865 11.349 1.00 43.55 S ATOM 389 CE MET A 28 11.925 9.039 11.567 1.00 45.41 C ATOM 0 H MET A 28 10.741 14.534 11.519 1.00 70.43 H new ATOM 0 HA MET A 28 13.114 13.238 12.720 1.00 61.33 H new ATOM 0 HB2 MET A 28 11.884 12.166 10.204 1.00 54.31 H new ATOM 0 HB3 MET A 28 12.834 11.336 11.422 1.00 54.31 H new ATOM 0 HG2 MET A 28 10.868 11.527 12.995 1.00 60.23 H new ATOM 0 HG3 MET A 28 9.933 12.201 11.674 1.00 60.23 H new ATOM 0 HE1 MET A 28 11.766 7.962 11.628 1.00 45.41 H new ATOM 0 HE2 MET A 28 12.573 9.262 10.720 1.00 45.41 H new ATOM 0 HE3 MET A 28 12.395 9.389 12.486 1.00 45.41 H new ATOM 399 N PRO A 29 14.519 14.565 11.178 1.00 11.33 N ATOM 400 CA PRO A 29 15.417 15.308 10.289 1.00 71.43 C ATOM 401 C PRO A 29 15.930 14.451 9.137 1.00 64.43 C ATOM 402 O PRO A 29 16.473 14.967 8.160 1.00 51.20 O ATOM 403 CB PRO A 29 16.571 15.714 11.208 1.00 10.24 C ATOM 404 CG PRO A 29 16.566 14.696 12.296 1.00 71.45 C ATOM 405 CD PRO A 29 15.126 14.310 12.495 1.00 1.44 C ATOM 0 HA PRO A 29 14.915 16.152 9.815 1.00 71.43 H new ATOM 0 HB2 PRO A 29 17.521 15.717 10.673 1.00 10.24 H new ATOM 0 HB3 PRO A 29 16.426 16.719 11.605 1.00 10.24 H new ATOM 0 HG2 PRO A 29 17.168 13.830 12.023 1.00 71.45 H new ATOM 0 HG3 PRO A 29 16.991 15.103 13.213 1.00 71.45 H new ATOM 0 HD2 PRO A 29 15.027 13.265 12.787 1.00 1.44 H new ATOM 0 HD3 PRO A 29 14.655 14.906 13.277 1.00 1.44 H new ATOM 413 N SER A 30 15.755 13.138 9.257 1.00 3.55 N ATOM 414 CA SER A 30 16.204 12.209 8.227 1.00 2.42 C ATOM 415 C SER A 30 15.227 12.184 7.055 1.00 5.24 C ATOM 416 O SER A 30 15.107 11.180 6.354 1.00 61.44 O ATOM 417 CB SER A 30 16.356 10.803 8.810 1.00 74.11 C ATOM 418 OG SER A 30 17.231 10.016 8.021 1.00 24.25 O ATOM 0 H SER A 30 15.305 12.694 10.058 1.00 3.55 H new ATOM 0 HA SER A 30 17.173 12.550 7.862 1.00 2.42 H new ATOM 0 HB2 SER A 30 16.739 10.868 9.829 1.00 74.11 H new ATOM 0 HB3 SER A 30 15.380 10.322 8.866 1.00 74.11 H new ATOM 0 HG SER A 30 16.933 10.032 7.088 1.00 24.25 H new ATOM 424 N CYS A 31 14.531 13.297 6.850 1.00 43.23 N ATOM 425 CA CYS A 31 13.564 13.405 5.764 1.00 2.32 C ATOM 426 C CYS A 31 14.213 13.992 4.514 1.00 40.20 C ATOM 427 O CYS A 31 15.126 14.812 4.603 1.00 63.43 O ATOM 428 CB CYS A 31 12.380 14.274 6.193 1.00 32.30 C ATOM 429 SG CYS A 31 10.776 13.409 6.168 1.00 44.22 S ATOM 0 H CYS A 31 14.619 14.137 7.422 1.00 43.23 H new ATOM 0 HA CYS A 31 13.205 12.403 5.529 1.00 2.32 H new ATOM 0 HB2 CYS A 31 12.564 14.648 7.200 1.00 32.30 H new ATOM 0 HB3 CYS A 31 12.323 15.142 5.536 1.00 32.30 H new ATOM 0 HG CYS A 31 9.997 13.913 7.078 1.00 44.22 H new